MMsINC Database Search


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MMsINC code: MMs02474205

Type: Neutral
Formula: C₁₃H₁₇N

SMILES:

N1C2CCCCC2(c2c1cccc2)C

InChI:

InChI=1/C13H17N/c1-13-9-5-4-8-12(13)14-11-7-3-2-6-10(11)13/h2-3,6-7,12,14H,4-5,8-9H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0253 kcal/mol

Physical Properties
Molecular Weight: 187.286 g/mol	logS: -2.71091	SlogP: 3.3124	Reactive groups: 0

Topological Properties
Globularity: 0.338108	Sterimol/B1: 2.07994	Sterimol/B2: 2.88585	Sterimol/B3: 5.00509
Sterimol/B4: 5.68482	Sterimol/L: 10.7989

Surface and Volume Properties
Accessible surface: 386.612	Positive charged surface: 277.751	Negative charged surface: 108.86	Volume: 203.75
Hydrophobic surface: 344.707	Hydrophilic surface: 41.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.